4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid

C28H26F3N3O4 — CID 56950703

IUPAC4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O2.C2HF3O2/c30-26(27-31)21-12-10-20(11-13-21)17-29-24-9-5-4-8-22(24)23-14-15-28(18-25(23)29)16-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-13,31H,14-18H2,(H,27,30);(H,6,7)
InChIKeyOJPVWRFMIAACDP-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.00
Rot. Bonds5

About 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid

4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 56950703) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID56950703
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O2.C2HF3O2/c30-26(27-31)21-12-10-20(11-13-21)17-29-24-9-5-4-8-22(24)23-14-15-28(18-25(23)29)16-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-13,31H,14-18H2,(H,27,30);(H,6,7)
InChIKeyOJPVWRFMIAACDP-UHFFFAOYSA-N
XLogP5.00
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid (CID 56950703) is 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid is O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCN(Cc2ccccc2)C3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OJPVWRFMIAACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2.C2HF3O2/c30-26(27-31)21-12-10-20(11-13-21)17-29-24-9-5-4-8-22(24)23-14-15-28(18-25(23)29)16-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-13,31H,14-18H2,(H,27,30);(H,6,7).
What are the key properties of 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid?
4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56950703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).